ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C30H34N2O6 — CID 54555580

IUPACethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@H]1C
InChIInChI=1S/C30H34N2O6/c1-5-37-30(34)32-21(2)16-25(24-17-27(35-3)28(36-4)18-26(24)32)31(19-22-12-8-6-9-13-22)29(33)38-20-23-14-10-7-11-15-23/h6-15,17-18,21,25H,5,16,19-20H2,1-4H3/t21-,25+/m1/s1
InChIKeyZMYDWILZYXXDRY-BWKNWUBXSA-N
MW518.61 g/mol
LogP6.34
Rot. Bonds8

About ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54555580) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54555580
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Nameethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@H]1C
InChIInChI=1S/C30H34N2O6/c1-5-37-30(34)32-21(2)16-25(24-17-27(35-3)28(36-4)18-26(24)32)31(19-22-12-8-6-9-13-22)29(33)38-20-23-14-10-7-11-15-23/h6-15,17-18,21,25H,5,16,19-20H2,1-4H3/t21-,25+/m1/s1
InChIKeyZMYDWILZYXXDRY-BWKNWUBXSA-N
XLogP6.34
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54057451
prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54360041
phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54283190
tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54495400
(2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 70250522
ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57146295
ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57103854
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881
ethyl (2R,4S)-4-[(3,5-difluorophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54150192
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57279865
ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 173218149
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91378149

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54555580) is ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@H]1C.
What is the InChIKey of ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is ZMYDWILZYXXDRY-BWKNWUBXSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-5-37-30(34)32-21(2)16-25(24-17-27(35-3)28(36-4)18-26(24)32)31(19-22-12-8-6-9-13-22)29(33)38-20-23-14-10-7-11-15-23/h6-15,17-18,21,25H,5,16,19-20H2,1-4H3/t21-,25+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54555580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).